2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxylic acid

C13H10N4O2S — CID 43332301

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxylic acid
SMILESCn1cnnc1Sc1cc(C(=O)O)c2ccccc2n1
InChIInChI=1S/C13H10N4O2S/c1-17-7-14-16-13(17)20-11-6-9(12(18)19)8-4-2-3-5-10(8)15-11/h2-7H,1H3,(H,18,19)
InChIKeyDXYQXQZWKTXBBM-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.21
Rot. Bonds3

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxylic acid

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxylic acid (PubChem CID 43332301) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxylic acid
PubChem CID43332301
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxylic acid
SMILESCn1cnnc1Sc1cc(C(=O)O)c2ccccc2n1
InChIInChI=1S/C13H10N4O2S/c1-17-7-14-16-13(17)20-11-6-9(12(18)19)8-4-2-3-5-10(8)15-11/h2-7H,1H3,(H,18,19)
InChIKeyDXYQXQZWKTXBBM-UHFFFAOYSA-N
XLogP2.21
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxylic acid (CID 43332301) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxylic acid is Cn1cnnc1Sc1cc(C(=O)O)c2ccccc2n1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxylic acid?
The InChIKey is DXYQXQZWKTXBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c1-17-7-14-16-13(17)20-11-6-9(12(18)19)8-4-2-3-5-10(8)15-11/h2-7H,1H3,(H,18,19).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxylic acid?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxylic acid has a molecular weight of 286.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 43332301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).